AB Initio and Semi-Empirical Calculations on the Oxyhalides of Silicon

Abstract

In 1982 the heats of formation of the silicon oxyhalides were determined by experiment to be -267.9 Kcal/mole (SiOF2), -167.8 (SiOC!2), -137.4 (SiOBr2), and -99.4 (SiOI2). MNDO-PM3 semiempirical calculations indicate that the heats of formation are nearer to -229.4, -121.2, -94.1, and -50.2 Kcal/mole respectively. Ab-initio calculations using a 6-31G(d) basis set confirm the semiempirical results for the fluoride and chloride systems. Keywords: Thermochemical data; Silicon oxyhalides; Reprints.

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Document Details

Document Type
Technical Report
Publication Date
Jan 01, 1990
Accession Number
ADA226590

Entities

People

  • James J. Stewart
  • Mark S. Gordon

Organizations

  • Air Force Research Laboratory

Tags

Communities of Interest

  • Advanced Electronics

DTIC Thesaurus Topics

  • Abstracts
  • Air Force
  • Chemical Synthesis
  • Chemistry
  • Chlorides
  • Computational Chemistry
  • Computational Science
  • Errors
  • First Principles Calculations
  • Fluorides
  • Halides
  • Halogen Compounds
  • Halogens
  • Heat Of Formation
  • Heat Of Reaction
  • North Dakota
  • Oxyhalides

Readers

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  • Quantum Chemistry